1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol

C14H20F2O3S — CID 19804784

IUPAC1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol
SMILESCC(C)C(C)(C)C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20F2O3S/c1-10(2)13(3,4)12(17)14(15,16)20(18,19)11-8-6-5-7-9-11/h5-10,12,17H,1-4H3
InChIKeyJTPBEEAFDCFMAD-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.10
Rot. Bonds5

About 1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol

1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol (PubChem CID 19804784) has the molecular formula C14H20F2O3S and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol
PubChem CID19804784
Molecular FormulaC14H20F2O3S
Molecular Weight306.37 g/mol
Exact Mass306.11
IUPAC Name1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol
SMILESCC(C)C(C)(C)C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20F2O3S/c1-10(2)13(3,4)12(17)14(15,16)20(18,19)11-8-6-5-7-9-11/h5-10,12,17H,1-4H3
InChIKeyJTPBEEAFDCFMAD-UHFFFAOYSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol (CID 19804784) is 1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol is CC(C)C(C)(C)C(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol?
The InChIKey is JTPBEEAFDCFMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O3S/c1-10(2)13(3,4)12(17)14(15,16)20(18,19)11-8-6-5-7-9-11/h5-10,12,17H,1-4H3.
What are the key properties of 1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol?
1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol has a molecular weight of 306.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol is sourced from PubChem (CID 19804784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).